A new tetranuclear copper(II) complex with oximate bridges: Structure, magnetic properties and DFT study

Sanjib Giri; Debdulal Maity; Jeffrey F. Godsell; Saibal Roy; Michael G.B. Drew; Ashutosh Ghosh; Gurucharan Mukhopadhyay; Shyamal K. Saha

doi:10.1016/j.ica.2011.07.048

A new tetranuclear copper(II) complex with oximate bridges: Structure, magnetic properties and DFT study

Sanjib Giri
, Debdulal Maity
, Jeffrey F. Godsell
, Saibal Roy
, Michael G.B. Drew
, Ashutosh Ghosh
, Gurucharan Mukhopadhyay
, Shyamal K. Saha

Research output: Contribution to journal › Article › peer-review

Abstract

A new tetranuclear complex, [Cu₄L₄](ClO ₄)₄·2H₂O (1), has been synthesized from the self-assembly of copper(II) perchlorate and the tridentate Schiff base ligand (2E,3E)-3-(2-aminopropylimino) butan-2-one oxime (HL). Single-crystal X-ray diffraction studies reveal that complex 1 consists of a Cu ₄(NO)₄ core where the four copper(II) centers having square pyramidal environment are arranged in a distorted tetrahedral geometry. They are linked together by a rare bridging mode (μ₃- η¹,η²,η¹) of oximato ligands. Analysis of magnetic susceptibility data indicates moderate antiferromagnetic (J₁ = -48 cm^-1, J₂ = -40 cm^-1 and J₃ = -52 cm^-1) exchange interaction through σ-superexchange pathways (in-plane bridging) of the oxime group. Theoretical calculations based on DFT technique have been used to obtain the energy states of different spin configurations and estimate the coupling constants and to understand the exact magnetic exchange pathways.

Original language	English
Pages (from-to)	99-104
Number of pages	6
Journal	Inorganica Chimica Acta
Volume	377
Issue number	1
DOIs	https://doi.org/10.1016/j.ica.2011.07.048
Publication status	Published - 1 Nov 2011

Keywords

DFT calculations
Magnetic property
Main group
Oximato
Tetranuclear copper complex

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10.1016/j.ica.2011.07.048

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@article{88ca593022bf4077ad18da53e3e106dd,

title = "A new tetranuclear copper(II) complex with oximate bridges: Structure, magnetic properties and DFT study",

abstract = "A new tetranuclear complex, [Cu4L4](ClO 4)4·2H2O (1), has been synthesized from the self-assembly of copper(II) perchlorate and the tridentate Schiff base ligand (2E,3E)-3-(2-aminopropylimino) butan-2-one oxime (HL). Single-crystal X-ray diffraction studies reveal that complex 1 consists of a Cu 4(NO)4 core where the four copper(II) centers having square pyramidal environment are arranged in a distorted tetrahedral geometry. They are linked together by a rare bridging mode (μ3- η1,η2,η1) of oximato ligands. Analysis of magnetic susceptibility data indicates moderate antiferromagnetic (J1 = -48 cm-1, J2 = -40 cm-1 and J3 = -52 cm-1) exchange interaction through σ-superexchange pathways (in-plane bridging) of the oxime group. Theoretical calculations based on DFT technique have been used to obtain the energy states of different spin configurations and estimate the coupling constants and to understand the exact magnetic exchange pathways.",

keywords = "DFT calculations, Magnetic property, Main group, Oximato, Tetranuclear copper complex",

author = "Sanjib Giri and Debdulal Maity and Godsell, \{Jeffrey F.\} and Saibal Roy and Drew, \{Michael G.B.\} and Ashutosh Ghosh and Gurucharan Mukhopadhyay and Saha, \{Shyamal K.\}",

year = "2011",

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doi = "10.1016/j.ica.2011.07.048",

language = "English",

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AU - Giri, Sanjib

AU - Maity, Debdulal

AU - Godsell, Jeffrey F.

AU - Roy, Saibal

AU - Drew, Michael G.B.

AU - Ghosh, Ashutosh

AU - Mukhopadhyay, Gurucharan

AU - Saha, Shyamal K.

PY - 2011/11/1

Y1 - 2011/11/1

N2 - A new tetranuclear complex, [Cu4L4](ClO 4)4·2H2O (1), has been synthesized from the self-assembly of copper(II) perchlorate and the tridentate Schiff base ligand (2E,3E)-3-(2-aminopropylimino) butan-2-one oxime (HL). Single-crystal X-ray diffraction studies reveal that complex 1 consists of a Cu 4(NO)4 core where the four copper(II) centers having square pyramidal environment are arranged in a distorted tetrahedral geometry. They are linked together by a rare bridging mode (μ3- η1,η2,η1) of oximato ligands. Analysis of magnetic susceptibility data indicates moderate antiferromagnetic (J1 = -48 cm-1, J2 = -40 cm-1 and J3 = -52 cm-1) exchange interaction through σ-superexchange pathways (in-plane bridging) of the oxime group. Theoretical calculations based on DFT technique have been used to obtain the energy states of different spin configurations and estimate the coupling constants and to understand the exact magnetic exchange pathways.

AB - A new tetranuclear complex, [Cu4L4](ClO 4)4·2H2O (1), has been synthesized from the self-assembly of copper(II) perchlorate and the tridentate Schiff base ligand (2E,3E)-3-(2-aminopropylimino) butan-2-one oxime (HL). Single-crystal X-ray diffraction studies reveal that complex 1 consists of a Cu 4(NO)4 core where the four copper(II) centers having square pyramidal environment are arranged in a distorted tetrahedral geometry. They are linked together by a rare bridging mode (μ3- η1,η2,η1) of oximato ligands. Analysis of magnetic susceptibility data indicates moderate antiferromagnetic (J1 = -48 cm-1, J2 = -40 cm-1 and J3 = -52 cm-1) exchange interaction through σ-superexchange pathways (in-plane bridging) of the oxime group. Theoretical calculations based on DFT technique have been used to obtain the energy states of different spin configurations and estimate the coupling constants and to understand the exact magnetic exchange pathways.

KW - DFT calculations

KW - Magnetic property

KW - Main group

KW - Oximato

KW - Tetranuclear copper complex

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DO - 10.1016/j.ica.2011.07.048

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ER -

A new tetranuclear copper(II) complex with oximate bridges: Structure, magnetic properties and DFT study

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Keywords

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